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Towards a National Research Data Infrastructure for Chemistry in Germany

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Towards a National Research Data Infrastructure for Chemistry in Germany Research Ideas and Outcomes 6: e55852 doi: 10.3897/rio.6.e55852 Grant Proposal NFDI4Chem - Towards a National Research Data Infrastructure for Chemistry in Germany Christoph Steinbeck‡§, Oliver Koepler , Felix Bach|, Sonja Herres-Pawlis¶, Nicole Jung |, Johannes C. Liermann#, Steffen Neumann¤, Matthias Razum«, Carsten Baldauf», Frank Biedermann|, Thomas W. Bocklitz˄, Franziska Boehm«, Frank Broda ¤, Paul Czodrowski˅, Thomas Engel¦, Martin G. Hicksˀ, Stefan M. Kast˅, Carsten Kettnerˀ, Wolfram Koch ˁ, Giacomo Lanza₵,ℓ Andreas Link , Ricardo A. Mata₰, Wolfgang E. Nagel₱,¤ ₳Andrea Porzel , Nils Schlörer , Tobias Schulze₴, Hans-Georg Weinigˁ, Wolfgang Wenzel|, Ludger A. Wessjohann¤,₣ Stefan Wulle ‡ Friedrich-Schiller-University, Jena, Germany § TIB Leibniz Information Centre for Science and Technology, Hannover, Germany | Karlsruhe Institute of Technology, Karlsruhe, Germany ¶ RWTH Aachen University, Aachen, Germany # Johannes Gutenberg University Mainz, Mainz, Germany ¤ Leibniz Institute of Plant Biochemistry, Halle, Germany « FIZ Karlsruhe - Leibniz Institute for Information Infrastructure, Karlsruhe, Germany » Fritz-Haber-Institut der MPG, Berlin, Germany ˄ Leibniz Institute of Photonic Technology, Jena, Germany ˅ TU Dortmund, Dortmund, Germany ¦ Ludwig-Maximilians-Universität München, Munich, Germany ˀ Beilstein-Institut, Frankfurt am Main, Germany ˁ Gesellschaft Deutscher Chemiker e.V., Frankfurt am Main, Germany ₵ Physikalisch-Technische Bundesanstalt, Braunschweig, Germany ℓ Deutsche Pharmazeutische Gesellschaft, Frankfurt am Main, Germany ₰ Universität Göttingen, Göttingen, Germany ₱ TU Dresden, Dresden, Germany ₳ University of Cologne, Cologne, Germany ₴ Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany ₣ Universitätsbibliothek der TU Braunschweig, Braunschweig, Germany Corresponding author: Christoph Steinbeck ([email protected]), Oliver Koepler ([email protected]) Reviewable v1 Received: 25 Jun 2020 | Published: 26 Jun 2020 Citation: Steinbeck C, Koepler O, Bach F, Herres-Pawlis S, Jung N, Liermann JC, Neumann S, Razum M, Baldauf C, Biedermann F, Bocklitz TW, Boehm F, Broda F, Czodrowski P, Engel T, Hicks MG, Kast SM, Kettner C, Koch W, Lanza G, Link A, Mata RA, Nagel WE, Porzel A, Schlörer N, Schulze T, Weinig H-G, Wenzel W, Wessjohann LA, Wulle S (2020) NFDI4Chem - Towards a National Research Data Infrastructure for Chemistry in Germany. Research Ideas and Outcomes 6: e55852. https://doi.org/10.3897/rio.6.e55852 © Steinbeck C et al. This is an open access article distributed under the terms of the Creative Commons Attribution License (CC BY 4.0), which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited. 2 Steinbeck C et al Abstract The vision of NFDI4Chem is the digitalisation of all key steps in chemical research to support scientists in their efforts to collect, store, process, analyse, disclose and re-use research data. Measures to promote Open Science and Research Data Management (RDM) in agreement with the FAIR data principles are fundamental aims of NFDI4Chem to serve the chemistry community with a holistic concept for access to research data. To this end, the overarching objective is the development and maintenance of a national research data infrastructure for the research domain of chemistry in Germany, and to enable innovative and easy to use services and novel scientific approaches based on re-use of research data. NFDI4Chem intends to represent all disciplines of chemistry in academia. We aim to collaborate closely with thematically related consortia. In the initial phase, NFDI4Chem focuses on data related to molecules and reactions including data for their experimental and theoretical characterisation. This overarching goal is achieved by working towards a number of key objectives: Key Objective 1: Establish a virtual environment of federated repositories for storing, disclosing, searching and re-using research data across distributed data sources. Connect existing data repositories and, based on a requirements analysis, establish domain-specific research data repositories for the national research community, and link them to international repositories. Key Objective 2: Initiate international community processes to establish minimum information (MI) standards for data and machine-readable metadata as well as open data standards in key areas of chemistry. Identify and recommend open data standards in key areas of chemistry, in order to support the FAIR principles for research data. Finally, develop standards, if there is a lack. Key Objective 3: Foster cultural and digital change towards Smart Laboratory Environments by promoting the use of digital tools in all stages of research and promote subsequent Research Data Management (RDM) at all levels of academia, beginning in undergraduate studies curricula. Key Objective 4: Engage with the chemistry community in Germany through a wide range of measures to create awareness for and foster the adoption of FAIR data management. Initiate processes to integrate RDM and data science into curricula. Offer a wide range of training opportunities for researchers. Key Objective 5: Explore synergies with other consortia and promote cross-cutting development within the NFDI. Key Objective 6: Provide a legally reliable framework of policies and guidelines for FAIR and open RDM. NFDI4Chem - Towards a National Research Data Infrastructure for Chemistry ... 3 Keywords Research Data Management, Databases, Chemistry, NFDI, NFDI4Chem Consortium Research domains or research methods addressed by the consortium, objectives Chemistry is a core natural science influencing and supporting many other research areas such as medicine and health, biology, materials science, engineering, or energy. The long- term preservation and re-use of research data from chemistry therefore also fertilises other disciplines. Research Data Management (RDM) in chemistry is currently not organized systematically and separated solutions of individual institutions lead to a low visibility, accessibility and usability of research results. The lack of (interdisciplinary) use of research data not only causes high costs for society, but also delays national and international developments and thus innovation in central research areas. The added value that emanates from the preservation and study of scientific data in chemistry is particularly high, since the significance of the data is often immortal and older data can also be used for current investigations. In most cases it is even absolutely necessary to access older data, because experimental data or complex simulation data in particular can only be generated with high costs and great effort. A loss of the previously acquired data can be an irretrievable loss of knowledge. The vision of NFDI4Chem is the provision of a sustainable RDM infrastructure through the application of digitalisation principles to all key steps of research in chemistry. NFDI4Chem will support scientists in their efforts to collect, store, process, analyse, disclose and re-use research data in Chemistry. Measures to promote Open Science and RDM in agreement with the FAIR data principles are fundamental aspects of NFDI4Chem to serve the community with a holistic concept for access to research data. To this end, the overarching objective is the development and maintenance of a national research data infrastructure for the research domain of chemistry in Germany, and to enable innovative services and science based on research data. NFDI4Chem intends to represent all disciplines of chemistry in academia. We aim to collaborate closely with thematically related consortia. In the initial funding phase, NFDI4Chem focuses on molecules and data for their characterisation and reactions, both experimental and theoretical. This overarching goal is achieved by working towards a number of key objectives: Key Objective 1: Establish a virtual environment of federated repositories for storing, disclosing, searching and re-using research data across distributed data sources. Connect existing data repositories and, based on a requirements analysis, build one or multiple domain-specific research data repositories for the national research community, and link them to international repositories. 4 Steinbeck C et al Key Objective 2: Initiate international community processes to establish minimum information (MI) standards for data and machine-readable metadata as well as open data standards in key areas of chemistry, where missing, in order to support the FAIR principles for research data. Key Objective 3: Foster cultural and digital change towards Smart Laboratory Environments by promoting the use of digital tools in all stages of research and promote subsequent RDM at all levels of academia, beginning in undergraduate studies curricula. Key Objective 4: Engage with the chemistry community in Germany through a wide range of measures to create awareness for, and foster the adoption of, FAIR data management. Initiate processes to integrate RDM and data science into curricula. Offer a wide range of training opportunities for researchers. Key Objective 5: Explore synergies with other consortia and promote cross-cutting development within the NFDI. Key Objective 6: Provide a legally reliable framework of policies and guidelines for FAIR RDM. Composition of the consortium and its embedding in the community of interest NFDI4Chem started as a grassroots initiative driven by experts in the field after the
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